PC-Compounds ::= {
{
id {
id cid 44487354
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
39
},
aid2 {
11,
17,
16,
19,
64,
33,
37,
30,
12,
14,
16,
13,
21,
22,
23,
30,
63,
38,
39,
11,
12,
15,
40,
13,
41,
42,
43,
44,
45,
19,
20,
46,
47,
48,
49,
18,
18,
23,
24,
50,
51,
52,
53,
54,
25,
55,
56,
57,
58,
59,
26,
27,
60,
28,
29,
27,
61,
62,
31,
65,
32,
66,
34,
33,
67,
33,
68,
35,
36,
38,
69,
39,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 19,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 104035, 10, -4 },
{ 50327, 10, -4 },
{ 3673, 10, -3 },
{ 74035, 10, -4 },
{ 5677, 10, -3 },
{ 86037, 10, -4 },
{ 55208, 10, -4 },
{ 59035, 10, -4 },
{ 45969, 10, -4 },
{ 69035, 10, -4 },
{ 29659, 10, -4 },
{ 62279, 10, -4 },
{ 32904, 10, -4 },
{ 45969, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 84035, 10, -4 },
{ 69035, 10, -4 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 89035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 84035, 10, -4 },
{ 99035, 10, -4 },
{ 5819, 10, -3 },
{ 89035, 10, -4 },
{ 104035, 10, -4 },
{ 99035, 10, -4 },
{ 67472, 10, -4 },
{ 75335, 10, -4 },
{ 68892, 10, -4 },
{ 114035, 10, -4 },
{ 84618, 10, -4 },
{ 78175, 10, -4 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 28055, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 37867, 10, -4 },
{ 35804, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 82958, 10, -4 },
{ 89861, 10, -4 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 2267, 10, -3 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 26781, 10, -4 },
{ 77835, 10, -4 },
{ 102135, 10, -4 },
{ 85935, 10, -4 },
{ 110235, 10, -4 },
{ 74455, 10, -4 },
{ 64018, 10, -4 },
{ 114035, 10, -4 },
{ 120235, 10, -4 },
{ 114035, 10, -4 },
{ 89492, 10, -4 },
{ 79055, 10, -4 }
},
y {
{ -3726, 10, -4 },
{ 5513, 10, -4 },
{ 38553, 10, -4 },
{ 48814, 10, -4 },
{ -37655, 10, -4 },
{ 14752, 10, -4 },
{ 14173, 10, -4 },
{ -21577, 10, -4 },
{ -42635, 10, -4 },
{ 14752, 10, -4 },
{ 5513, 10, -4 },
{ 18579, 10, -4 },
{ 5513, 10, -4 },
{ 21823, 10, -4 },
{ 21823, 10, -4 },
{ 5513, 10, -4 },
{ -7553, 10, -4 },
{ -3726, 10, -4 },
{ 31482, 10, -4 },
{ 19235, 10, -4 },
{ 14173, 10, -4 },
{ 22834, 10, -4 },
{ -17858, 10, -4 },
{ -9939, 10, -4 },
{ 22834, 10, -4 },
{ -24262, 10, -4 },
{ -20276, 10, -4 },
{ 31494, 10, -4 },
{ 22834, 10, -4 },
{ -31476, 10, -4 },
{ 40154, 10, -4 },
{ 31494, 10, -4 },
{ 40154, 10, -4 },
{ -35196, 10, -4 },
{ -29017, 10, -4 },
{ -45094, 10, -4 },
{ 48814, 10, -4 },
{ -32737, 10, -4 },
{ -48814, 10, -4 },
{ 20833, 10, -4 },
{ 358, 10, -4 },
{ 23497, 10, -4 },
{ 23497, 10, -4 },
{ -593, 10, -4 },
{ 3392, 10, -4 },
{ 15834, 10, -4 },
{ 17439, 10, -4 },
{ 26207, 10, -4 },
{ 26207, 10, -4 },
{ 28862, 10, -4 },
{ 36561, 10, -4 },
{ 25223, 10, -4 },
{ 1763, 10, -3 },
{ 13246, 10, -4 },
{ 8067, 10, -4 },
{ 12053, 10, -4 },
{ 25934, 10, -4 },
{ 28203, 10, -4 },
{ 19734, 10, -4 },
{ -75, 10, -2 },
{ -30406, 10, -4 },
{ -24031, 10, -4 },
{ -17746, 10, -4 },
{ 44542, 10, -4 },
{ 31494, 10, -4 },
{ 17464, 10, -4 },
{ 45523, 10, -4 },
{ 31494, 10, -4 },
{ -2288, 10, -3 },
{ -48926, 10, -4 },
{ 42614, 10, -4 },
{ 48814, 10, -4 },
{ 55014, 10, -4 },
{ -28906, 10, -4 },
{ -54952, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
17,
17,
18,
23,
24,
25,
25,
26,
28,
29,
31,
32,
34,
34,
35,
36
},
aid2 {
38,
39,
15,
13,
20,
18,
23,
24,
26,
27,
28,
29,
27,
31,
32,
33,
33,
35,
36,
38,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 785, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07BB8000000000000000000000000000000000000003C60
8000000016000001D000001E00100800000D3CE19A063EC693C81600A802357754008288203522
2008D8213F6CD80E3676C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000
102000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-2-[[(4-methox
yphenyl)methyl-methyl-amino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxaz
ocin-10-yl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphe
nyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-
10-yl]-4-pyridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-5-[(2R)-1-hydroxypr
opan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-
dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphe
nyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-
10-yl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl
]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-b
enzoxazocin-10-yl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-meth
yl-2-[[methyl(p-anisyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]iso
nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H36N4O5/c1-20-16-34(21(2)19-35)30(37)25-6-5-7-
26(32-29(36)23-12-14-31-15-13-23)28(25)39-27(20)18-33(3)17-22-8-10-24(38-4)11-
9-22/h5-15,20-21,27,35H,16-19H2,1-4H3,(H,32,36)/t20-,21-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFOZXKFTLXFJIR-GNMOFYLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.26857026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H36N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC=
C(C=C4)OC)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(
C)CC4=CC=C(C=C4)OC)[C@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.26857026"
}
},
count {
heavy-atom 39,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}